CID 492475

4-hydroxy-2-((2s,3s,4s,5r,6r)-3,4,5-trihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethylsulfanyl)-butyric acid

Structural Information

Molecular Formula
C11H20O8S
SMILES
CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CSC(CCO)C(=O)O)O)O)O
InChI
InChI=1S/C11H20O8S/c1-18-11-9(15)8(14)7(13)5(19-11)4-20-6(2-3-12)10(16)17/h5-9,11-15H,2-4H2,1H3,(H,16,17)/t5-,6?,7-,8+,9-,11-/m1/s1
InChIKey
MXGNSHXZCXPDEU-ISYCEEAWSA-N
Compound name
4-hydroxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.0879 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09518 166.3
[M+Na]+ 335.07712 169.2
[M-H]- 311.08062 162.8
[M+NH4]+ 330.12172 176.3
[M+K]+ 351.05106 168.0
[M+H-H2O]+ 295.08516 160.7
[M+HCOO]- 357.08610 171.8
[M+CH3COO]- 371.10175 194.1
[M+Na-2H]- 333.06257 162.7
[M]+ 312.08735 167.4
[M]- 312.08845 167.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.